ChemSpider 2D Image | 11-hydroxylauric acid | C12H24O3

11-hydroxylauric acid

  • Molecular FormulaC12H24O3
  • Average mass216.317 Da
  • Monoisotopic mass216.172546 Da
  • ChemSpider ID148181

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

11-Hydroxydodecanoic acid [ACD/IUPAC Name]
11-Hydroxydodecansäure [German] [ACD/IUPAC Name]
11-hydroxylauric acid
11R-hydroxy-dodecanoic acid
32459-66-8 [RN]
Acide 11-hydroxydodécanoïque [French] [ACD/IUPAC Name]
Dodecanoic acid, 11-hydroxy- [ACD/Index Name]
11-HYDROXY LAURIC ACID
11-hydroxy-dodecanoic acid
3743-99-5 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01050165 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 353.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.3±6.0 kJ/mol
Flash Point: 181.6±16.9 °C
Index of Refraction: 1.466
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 11.53
ACD/KOC (pH 5.5): 118.92
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.91
Polar Surface Area: 58 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 219.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 7.19E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  321.3
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-010  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -7.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.8452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2457  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8054
   Biowin6 (MITI Non-Linear Model):   0.9007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1441
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 11.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.0508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3450 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.87
      Log Koc:  1.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.865E+006  hours   (2.027E+005 days)
    Half-Life from Model Lake : 5.307E+007  hours   (2.211E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00345         12           1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.663           3.24e+003    0          
     Persistence Time: 782 hr




                    

Click to predict properties on the Chemicalize site






Advertisement